4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol

C20H28N2O — CID 40507502

IUPAC4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H]1Nc2ccccc2[C@@H]1C[C@H](N)C(O)(CC=C)CC=C
InChIInChI=1S/C20H28N2O/c1-4-9-17-16(15-10-7-8-11-18(15)22-17)14-19(21)20(23,12-5-2)13-6-3/h4-8,10-11,16-17,19,22-23H,1-3,9,12-14,21H2/t16-,17+,19-/m0/s1
InChIKeySODVTAFKCBYHBN-SCTDSRPQSA-N
MW312.46 g/mol
LogP3.74
Rot. Bonds9

About 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol

4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol (PubChem CID 40507502) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol
PubChem CID40507502
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H]1Nc2ccccc2[C@@H]1C[C@H](N)C(O)(CC=C)CC=C
InChIInChI=1S/C20H28N2O/c1-4-9-17-16(15-10-7-8-11-18(15)22-17)14-19(21)20(23,12-5-2)13-6-3/h4-8,10-11,16-17,19,22-23H,1-3,9,12-14,21H2/t16-,17+,19-/m0/s1
InChIKeySODVTAFKCBYHBN-SCTDSRPQSA-N
XLogP3.74
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol (CID 40507502) is 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol is C=CC[C@H]1Nc2ccccc2[C@@H]1C[C@H](N)C(O)(CC=C)CC=C.
What is the InChIKey of 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol?
The InChIKey is SODVTAFKCBYHBN-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H28N2O/c1-4-9-17-16(15-10-7-8-11-18(15)22-17)14-19(21)20(23,12-5-2)13-6-3/h4-8,10-11,16-17,19,22-23H,1-3,9,12-14,21H2/t16-,17+,19-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol?
4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol has a molecular weight of 312.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-[(2R,3S)-2-prop-2-enyl-2,3-dihydro-1H-indol-3-yl]ethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 40507502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).